methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate

C34H27ClN6O2 — CID 138469393

IUPACmethyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C34H27ClN6O2/c1-43-34(42)38-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)32-16-12-27(21-36-32)31-20-28(35)13-17-33(31)41-22-37-39-40-41/h2-17,19-22,30H,18H2,1H3,(H,38,42)/t30-/m1/s1
InChIKeyFONRVTLNFUWYPJ-SSEXGKCCSA-N
MW587.08 g/mol
LogP7.60
Rot. Bonds8

About methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate

methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate (PubChem CID 138469393) has the molecular formula C34H27ClN6O2 and a molecular weight of 587.08 g/mol. Its IUPAC name is methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate
PubChem CID138469393
Molecular FormulaC34H27ClN6O2
Molecular Weight587.08 g/mol
Exact Mass586.19
IUPAC Namemethyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C34H27ClN6O2/c1-43-34(42)38-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)32-16-12-27(21-36-32)31-20-28(35)13-17-33(31)41-22-37-39-40-41/h2-17,19-22,30H,18H2,1H3,(H,38,42)/t30-/m1/s1
InChIKeyFONRVTLNFUWYPJ-SSEXGKCCSA-N
XLogP7.60
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate (CID 138469393) is methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1.
What is the InChIKey of methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate?
The InChIKey is FONRVTLNFUWYPJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H27ClN6O2/c1-43-34(42)38-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)32-16-12-27(21-36-32)31-20-28(35)13-17-33(31)41-22-37-39-40-41/h2-17,19-22,30H,18H2,1H3,(H,38,42)/t30-/m1/s1.
What are the key properties of methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate?
methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate has a molecular weight of 587.08 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 138469393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).